1-{4-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]phenyl}propan-1-one

• ChemBase ID: 305045
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1cc(cc(c1O)Oc1ccc(cc1)C(=O)CC)CC=C
• Canonical SMILES: C=CCc1ccc(c(c1)Oc1ccc(cc1)C(=O)CC)O
• InChI: InChI=1S/C18H18O3/c1-3-5-13-6-11-17(20)18(12-13)21-15-9-7-14(8-10-15)16(19)4-2/h3,6-12,20H,1,4-5H2,2H3
• InChIKey: LVHHYWFCRQIOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]phenyl}propan-1-one
• IUPAC Traditional name: 1-{4-[2-hydroxy-5-(prop-2-en-1-yl)phenoxy]phenyl}propan-1-one
• Synonyms: Isomagnolone

Database IDs

• CAS Number: 155709-41-4

CALCULATED PROPERTIES

• Acid pKa: 8.4222145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.526206
• LogD (pH = 7.4): 4.487587
• Log P: 4.526722
• Molar Refractivity: 83.5967 cm^3
• Polarizability: 32.123943 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder